GENERAL INFO

Title: 000009604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 1 F 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -790.449177251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0272 0.0000 0.0000 0.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1205 -43.5123 -54.9928 0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -790.449177250 Eh
Zero-point correction 0.080733 Eh
Thermal correction to Energy 0.087285 Eh
Thermal correction to Enthalpy 0.088229 Eh
Thermal correction to Gibbs Free Energy 0.049399 Eh
Sum of electronic and zero-point Energies -790.368444 Eh
Sum of electronic and thermal Energies -790.361892 Eh
Sum of electronic and thermal Enthalpies -790.360948 Eh
Sum of electronic and thermal Free Energies -790.399778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0272 0.0000 0.0000 0.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1420 -43.5123 -54.9928 0.0000 0.0000 0.0000

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